Molecular docking studies of seven selected medicinal plants against non-small-cell lung cancer (NSCLC) against complex of ERK2 and catechol receptor

molecular docking of natural compounds for lung cancer

Authors

  • Surya Pratap Gurjar Sharda University
  • Arpita Roy Sharda University
  • Aaryan Gupta Sharda University
  • Vaseem Raja Chandigarh University
  • Ashish Kumar Institute of Aeronautical Engineering, Hyderabad
  • Devvret Verma Graphic Era Deemed to be Unversity
  • Cheng Wan Hee INTI International University
  • Hendrix Yulis Setyawan Universitas Brawijaya
  • Ashutosh Kumar Rai Imam Abdulrahman Bin Faisal University, Dammam, Saudi Arabia
  • Swetha Raj Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai. India

DOI:

https://doi.org/10.62110/sciencein.jist.2025.v13.1012

Keywords:

Molecular Docking, Medicinal Plants, ERK2, Non-small-cell , lung cancer

Abstract

There a growing interest in medicinal plants as alternative treatments against lung cancer, as their application provokes minor side effects compared to typical chemotherapy. This study entails the evaluation of the therapeutic potential of bioactive compounds from medicinal plants through their interaction with ERK2, an extracellular signal-regulated kinase 2, which becomes important in pathways of cancer signaling. Molecular docking studies were conducted with seven selected medicinal plants and consequently led to the identification of 41 bioactive compounds with potential inhibitory effects on the ERK2 receptor. Of these, seven compounds showed the most promising binding energies, namely Isovitexin from Fagopyrum esculentum, Chrysin-7-O-glucuronide from Oroxylum indicum, 2-methyl-3-methoxy anthraquinone from Oldenlandia diffusa, Creticoside A from Pteris multifida, Ginsenoside Rk2 from Panax ginseng, Diosmin from Scrophularia nodosa, and 5-Ocaffeoylquinic acid from Vernonia amygdalina with their corresponding binding energies -6.85, -7.66, -7.12, -8.78, -8.15, -5.63 and -5.83 kcal/mol, respectively. These findings suggest that these compounds from plant sources have great promise as chemotherapeutic drugs for lung cancer treatment.

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Author Biographies

  • Ashish Kumar, Institute of Aeronautical Engineering, Hyderabad

    Department of Mechanical Engineering

  • Hendrix Yulis Setyawan, Universitas Brawijaya

    Department of Agroindustrial Technology, Faculty of Agricultural Technology

  • Ashutosh Kumar Rai, Imam Abdulrahman Bin Faisal University, Dammam, Saudi Arabia

    Department of Biochemistry, College of Medicine

  • Swetha Raj, Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai. India

    Center for Global Health Research, Saveetha Medical College and Hospitals

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Additional Files

Published

2024-10-04

Issue

Section

BioSciences and Biotechnology

URN

How to Cite

Gurjar, S. P. ., Roy, A., Gupta, A. ., Raja, V. ., Kumar, A., Verma, D. ., Hee, C. W. ., Setyawan, H. Y., Rai, A. K. ., & Raj, S. . (2024). Molecular docking studies of seven selected medicinal plants against non-small-cell lung cancer (NSCLC) against complex of ERK2 and catechol receptor. Journal of Integrated Science and Technology, 13(1), 1012. https://doi.org/10.62110/sciencein.jist.2025.v13.1012

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